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{
"id": "mp-727750",
"created_at": "2022-09-04T14:40:07.351839Z",
"structure_string": "Mn16 P12 N4 O48\n1.0\n6.456567 0.000000 0.000000\n0.000000 9.994862 0.000000\n0.000000 0.000000 16.611202\nMn P N O\n16 12 4 48\ndirect\n0.500000 0.541452 0.096059 Mn\n0.500000 0.458548 0.903941 Mn\n0.000000 0.041452 0.403941 Mn\n0.000000 0.958548 0.596059 Mn\n0.500000 0.983971 0.137163 Mn\n0.500000 0.016029 0.862837 Mn\n0.000000 0.483971 0.362837 Mn\n0.000000 0.516029 0.637163 Mn\n0.248392 0.253345 0.203157 Mn\n0.248392 0.746655 0.796843 Mn\n0.251608 0.753345 0.296843 Mn\n0.251608 0.246655 0.703157 Mn\n0.751608 0.746655 0.796843 Mn\n0.751608 0.253345 0.203157 Mn\n0.748392 0.246655 0.703157 Mn\n0.748392 0.753345 0.296843 Mn\n0.500000 0.043610 0.333570 P\n0.500000 0.956390 0.666430 P\n0.000000 0.543610 0.166430 P\n0.000000 0.456390 0.833570 P\n0.500000 0.461020 0.281630 P\n0.500000 0.538980 0.718370 P\n0.000000 0.961020 0.218370 P\n0.000000 0.038980 0.781630 P\n0.500000 0.784052 0.965644 P\n0.500000 0.215948 0.034356 P\n0.000000 0.284052 0.534356 P\n0.000000 0.715948 0.465644 P\n0.500000 0.300324 0.472272 N\n0.500000 0.699676 0.527728 N\n0.000000 0.800324 0.027728 N\n0.000000 0.199676 0.972272 N\n0.699400 0.083767 0.377452 O\n0.699400 0.916233 0.622548 O\n0.800600 0.583767 0.122548 O\n0.800600 0.416233 0.877452 O\n0.300600 0.916233 0.622548 O\n0.300600 0.083767 0.377452 O\n0.199400 0.416233 0.877452 O\n0.199400 0.583767 0.122548 O\n0.500000 0.628044 0.982120 O\n0.500000 0.371956 0.017880 O\n0.000000 0.128044 0.517880 O\n0.000000 0.871956 0.482120 O\n0.500000 0.405684 0.189029 O\n0.500000 0.594316 0.810971 O\n0.000000 0.905684 0.310971 O\n0.000000 0.094316 0.689029 O\n0.500000 0.848989 0.048017 O\n0.500000 0.151011 0.951983 O\n0.000000 0.348989 0.451983 O\n0.000000 0.651011 0.548017 O\n0.201976 0.903988 0.184372 O\n0.201976 0.096012 0.815628 O\n0.298024 0.403988 0.315628 O\n0.298024 0.596012 0.684372 O\n0.798024 0.096012 0.815628 O\n0.798024 0.903988 0.184372 O\n0.701976 0.596012 0.684372 O\n0.701976 0.403988 0.315628 O\n0.500000 0.117902 0.247668 O\n0.500000 0.882098 0.752332 O\n0.000000 0.617902 0.252332 O\n0.000000 0.382098 0.747668 O\n0.688118 0.173304 0.087669 O\n0.688118 0.826696 0.912331 O\n0.811882 0.673304 0.412331 O\n0.811882 0.326696 0.587669 O\n0.311882 0.826696 0.912331 O\n0.311882 0.173304 0.087669 O\n0.188118 0.326696 0.587669 O\n0.188118 0.673304 0.412331 O\n0.500000 0.889411 0.316455 O\n0.500000 0.110589 0.683545 O\n0.000000 0.389411 0.183545 O\n0.000000 0.610589 0.816455 O\n0.500000 0.616222 0.275474 O\n0.500000 0.383778 0.724526 O\n0.000000 0.116222 0.224526 O\n0.000000 0.883778 0.775474 O\n",
"nsites": 80,
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"elements": [
"Mn",
"P",
"N",
"O"
],
"chemical_system": "Mn-N-O-P",
"density": 3.2138320510909466,
"density_atomic": 0.07462948819799323,
"volume": 1071.9623292572867,
"volume_molar": 8.069385045256057,
"formula_full": "Mn16 P12 N4 O48",
"formula_reduced": "Mn4P3NO12",
"formula_anonymous": "AB3C4D12",
"energy": -649.1618615699999,
"energy_per_atom": -8.114523269625,
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"energy_uncorrected": -589.49786157,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:53.687000Z",
"spacegroup": 58
},
{
"id": "mp-603128",
"created_at": "2022-09-04T14:39:49.782722Z",
"structure_string": "Sr4 Eu8 Fe8 O28\n1.0\n5.587745 0.000000 0.000000\n0.000000 5.587745 0.000000\n0.000000 0.000000 20.011517\nSr Eu Fe O\n4 8 8 28\ndirect\n0.255247 0.744753 0.500000 Sr\n0.755247 0.755247 0.000000 Sr\n0.744753 0.255247 0.500000 Sr\n0.244753 0.244753 0.000000 Sr\n0.270516 0.729484 0.315941 Eu\n0.270516 0.729484 0.684059 Eu\n0.729484 0.270516 0.684059 Eu\n0.770516 0.770516 0.184059 Eu\n0.229484 0.229484 0.184059 Eu\n0.729484 0.270516 0.315941 Eu\n0.770516 0.770516 0.815941 Eu\n0.229484 0.229484 0.815941 Eu\n0.245515 0.245515 0.400875 Fe\n0.254485 0.745515 0.900875 Fe\n0.745515 0.254485 0.900875 Fe\n0.245515 0.245515 0.599125 Fe\n0.754485 0.754485 0.599125 Fe\n0.254485 0.745515 0.099125 Fe\n0.745515 0.254485 0.099125 Fe\n0.754485 0.754485 0.400875 Fe\n0.702239 0.702239 0.295716 O\n0.500000 0.500000 0.410779 O\n0.712856 0.287144 0.000000 O\n0.797761 0.202239 0.795716 O\n0.500000 0.500000 0.120103 O\n0.202239 0.797761 0.204284 O\n0.202239 0.797761 0.795716 O\n0.500000 0.500000 0.589221 O\n0.287144 0.712856 0.000000 O\n0.000000 0.500000 0.895167 O\n0.000000 0.000000 0.620103 O\n0.212856 0.212856 0.500000 O\n0.000000 0.000000 0.089221 O\n0.000000 0.000000 0.910779 O\n0.500000 0.000000 0.604833 O\n0.797761 0.202239 0.204284 O\n0.297761 0.297761 0.704284 O\n0.000000 0.500000 0.604833 O\n0.297761 0.297761 0.295716 O\n0.500000 0.000000 0.104833 O\n0.500000 0.500000 0.879897 O\n0.500000 0.000000 0.395167 O\n0.000000 0.000000 0.379897 O\n0.000000 0.500000 0.104833 O\n0.702239 0.702239 0.704284 O\n0.787144 0.787144 0.500000 O\n0.000000 0.500000 0.395167 O\n0.500000 0.000000 0.895167 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sr",
"Eu",
"Fe",
"O"
],
"chemical_system": "Eu-Fe-O-Sr",
"density": 6.540276457274207,
"density_atomic": 0.0768224348830585,
"volume": 624.817477772829,
"volume_molar": 7.839039167616973,
"formula_full": "Sr4 Eu8 Fe8 O28",
"formula_reduced": "SrEu2Fe2O7",
"formula_anonymous": "AB2C2D7",
"energy": -418.22293321,
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"updated_at": "2021-11-28T01:34:40.154000Z",
"spacegroup": 136
},
{
"id": "mp-1247647",
"created_at": "2022-09-04T14:45:54.383857Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O88\n1.0\n10.922030 -0.027744 -0.104645\n-0.038092 15.774318 0.003729\n-0.102557 0.001830 10.888556\nSr Ca Ti Mn O\n4 28 8 24 88\ndirect\n0.988400 0.116928 0.512058 Sr\n0.501754 0.390906 0.001790 Sr\n0.243312 0.392988 0.247518 Sr\n0.223665 0.119927 0.226380 Sr\n0.980228 0.114722 0.012966 Ca\n0.011064 0.625894 0.495720 Ca\n0.012734 0.626723 0.996548 Ca\n0.546039 0.123877 0.483962 Ca\n0.545873 0.119509 0.983836 Ca\n0.523403 0.624851 0.499918 Ca\n0.523205 0.624828 0.001344 Ca\n0.497836 0.394452 0.504358 Ca\n0.498984 0.852764 0.997507 Ca\n0.497584 0.854122 0.498168 Ca\n0.965193 0.394381 0.000291 Ca\n0.961997 0.393136 0.498612 Ca\n0.966310 0.863213 0.007724 Ca\n0.965976 0.863820 0.509317 Ca\n0.236092 0.397683 0.736223 Ca\n0.231270 0.855642 0.259968 Ca\n0.231443 0.858387 0.758163 Ca\n0.736282 0.398906 0.256647 Ca\n0.730591 0.392621 0.751870 Ca\n0.727556 0.859221 0.247602 Ca\n0.728961 0.858949 0.747618 Ca\n0.223583 0.113854 0.736641 Ca\n0.269086 0.628309 0.258913 Ca\n0.270387 0.628716 0.759145 Ca\n0.770376 0.118079 0.247976 Ca\n0.776527 0.119862 0.754837 Ca\n0.768121 0.625138 0.253823 Ca\n0.769544 0.625302 0.756998 Ca\n0.988283 0.985265 0.260961 Ti\n0.988998 0.986532 0.761041 Ti\n0.233744 0.986447 0.007698 Ti\n0.232753 0.990973 0.513630 Ti\n0.264383 0.235043 0.932872 Ti\n0.271102 0.232840 0.450639 Ti\n0.974578 0.258681 0.271131 Ti\n0.986556 0.258777 0.774919 Ti\n0.003133 0.505417 0.246866 Mn\n0.002521 0.503817 0.748028 Mn\n0.502936 0.988788 0.229557 Mn\n0.505775 0.988275 0.735098 Mn\n0.498787 0.507405 0.252384 Mn\n0.496749 0.507307 0.750683 Mn\n0.249941 0.512073 0.000286 Mn\n0.248255 0.513235 0.504062 Mn\n0.745588 0.993560 0.993776 Mn\n0.739992 0.995077 0.492900 Mn\n0.750584 0.505756 0.001174 Mn\n0.749017 0.506446 0.504842 Mn\n0.250234 0.747673 0.007904 Mn\n0.249010 0.749402 0.507404 Mn\n0.748088 0.251643 0.005687 Mn\n0.744538 0.252594 0.507014 Mn\n0.751453 0.745328 0.000889 Mn\n0.750181 0.746156 0.500407 Mn\n0.000663 0.746680 0.250813 Mn\n0.001778 0.745950 0.750642 Mn\n0.522435 0.258446 0.254012 Mn\n0.515490 0.256476 0.752206 Mn\n0.498644 0.745455 0.254037 Mn\n0.498931 0.745493 0.753512 Mn\n0.107764 0.778282 0.110162 O\n0.110278 0.778501 0.607171 O\n0.586415 0.246833 0.087490 O\n0.584759 0.256200 0.584881 O\n0.609849 0.761812 0.112962 O\n0.611777 0.761224 0.610991 O\n0.397502 0.191013 0.354641 O\n0.396483 0.182076 0.854590 O\n0.395880 0.729597 0.401333 O\n0.393083 0.728699 0.904616 O\n0.905291 0.247924 0.419991 O\n0.918536 0.245128 0.925990 O\n0.897527 0.730794 0.393178 O\n0.894174 0.730972 0.896253 O\n0.156905 0.250540 0.328232 O\n0.173475 0.255922 0.790226 O\n0.149413 0.735804 0.354321 O\n0.148671 0.735125 0.855483 O\n0.661292 0.223085 0.356096 O\n0.664073 0.226884 0.853099 O\n0.644450 0.726790 0.357024 O\n0.644503 0.726773 0.859818 O\n0.355850 0.769650 0.149345 O\n0.355653 0.770705 0.646756 O\n0.843117 0.272068 0.161607 O\n0.859621 0.270497 0.660708 O\n0.859281 0.771308 0.144821 O\n0.860754 0.770341 0.643715 O\n0.361779 0.492423 0.137288 O\n0.355170 0.492265 0.642687 O\n0.364693 0.027565 0.108956 O\n0.354265 0.016619 0.637156 O\n0.862971 0.483941 0.141305 O\n0.859260 0.479814 0.643416 O\n0.858304 0.977210 0.143759 O\n0.857759 0.981687 0.646609 O\n0.146236 0.015235 0.364511 O\n0.158902 0.008808 0.857747 O\n0.145818 0.519744 0.354358 O\n0.151750 0.516683 0.848869 O\n0.631287 0.029986 0.346932 O\n0.640070 0.025788 0.847770 O\n0.641808 0.523950 0.363063 O\n0.641722 0.520651 0.857587 O\n0.388898 0.516207 0.399409 O\n0.393351 0.521061 0.894398 O\n0.884880 0.011634 0.389293 O\n0.893611 0.011074 0.896254 O\n0.889257 0.515819 0.394484 O\n0.897888 0.518599 0.889911 O\n0.111681 0.478703 0.098202 O\n0.108146 0.475011 0.600892 O\n0.108433 0.981197 0.115132 O\n0.104775 0.977839 0.613612 O\n0.616666 0.494427 0.120209 O\n0.608697 0.489592 0.614275 O\n0.602369 0.982728 0.082212 O\n0.595388 0.985655 0.580867 O\n0.007834 0.375238 0.278097 O\n0.012634 0.376958 0.787596 O\n0.007951 0.873857 0.295225 O\n0.007769 0.875052 0.794868 O\n0.500337 0.381960 0.279244 O\n0.493839 0.381084 0.771451 O\n0.504270 0.868513 0.283578 O\n0.505794 0.867637 0.784580 O\n0.484187 0.627098 0.215483 O\n0.486043 0.626483 0.712853 O\n0.991003 0.135897 0.226827 O\n0.001933 0.131981 0.740370 O\n0.993011 0.628796 0.212392 O\n0.993706 0.622566 0.711440 O\n0.186437 0.151939 0.013882 O\n0.217874 0.140503 0.534431 O\n0.228663 0.633203 0.043477 O\n0.228698 0.633755 0.543051 O\n0.758501 0.120096 0.032707 O\n0.752562 0.127726 0.540656 O\n0.750036 0.626341 0.037968 O\n0.750233 0.625110 0.541321 O\n0.300222 0.330642 0.529584 O\n0.290660 0.327866 0.022714 O\n0.279804 0.884871 0.469418 O\n0.277924 0.878929 0.973875 O\n0.743035 0.378437 0.472845 O\n0.746980 0.380450 0.970241 O\n0.748048 0.869422 0.463755 O\n0.749766 0.870129 0.961644 O\n",
"nsites": 152,
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"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.056276214046261,
"density_atomic": 0.08103286852201667,
"volume": 1875.7820471171092,
"volume_molar": 7.431726001855385,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O88",
"formula_reduced": "SrCa7Ti2Mn6O22",
"formula_anonymous": "AB2C6D7E22",
"energy": -1203.6212502,
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"updated_at": "2021-11-28T01:37:05.279000Z",
"spacegroup": 1
},
{
"id": "mp-531700",
"created_at": "2022-09-04T14:39:35.064803Z",
"structure_string": "Mn16 V8 O32\n1.0\n5.388242 -0.101229 -3.092090\n-1.891689 5.035226 -3.098407\n-0.034404 -0.079375 24.707589\nMn V O\n16 8 32\ndirect\n0.105979 0.879215 0.813987 Mn\n0.500104 0.503482 0.001869 Mn\n0.493728 0.492476 0.873214 Mn\n0.108786 0.887056 0.561869 Mn\n0.493861 0.492380 0.749078 Mn\n0.881183 0.121805 0.936782 Mn\n0.501872 0.495268 0.624210 Mn\n0.112975 0.883968 0.308987 Mn\n0.500695 0.493679 0.499347 Mn\n0.874740 0.116676 0.685073 Mn\n0.508860 0.500973 0.375755 Mn\n0.505445 0.501805 0.250769 Mn\n0.881893 0.123117 0.438218 Mn\n0.493547 0.497145 0.123296 Mn\n0.497162 0.003545 0.000396 Mn\n0.893508 0.141423 0.192019 Mn\n0.977188 0.476454 0.866771 V\n0.003763 0.506077 0.625987 V\n0.471787 0.976273 0.744759 V\n0.018475 0.520022 0.379349 V\n0.489450 0.991285 0.496885 V\n0.987101 0.519794 0.126265 V\n0.120071 0.877935 0.063589 V\n0.513479 0.012802 0.251980 V\n0.236561 0.755515 0.004857 O\n0.225196 0.298665 0.881081 O\n0.236035 0.718852 0.876147 O\n0.764681 0.755395 0.004069 O\n0.242607 0.745210 0.743587 O\n0.283505 0.220572 0.749496 O\n0.243623 0.743146 0.629094 O\n0.229843 0.296720 0.627784 O\n0.778969 0.702378 0.873309 O\n0.727927 0.230472 0.860630 O\n0.693619 0.759380 0.745049 O\n0.740690 0.234698 0.755465 O\n0.251377 0.749847 0.494049 O\n0.291039 0.225710 0.501720 O\n0.250062 0.749707 0.379438 O\n0.236558 0.297322 0.377684 O\n0.770135 0.706103 0.621929 O\n0.749118 0.247402 0.614919 O\n0.699414 0.765166 0.495864 O\n0.748554 0.245638 0.508125 O\n0.256561 0.740306 0.239104 O\n0.300557 0.227637 0.254057 O\n0.238874 0.236076 0.122651 O\n0.245059 0.771985 0.126993 O\n0.775563 0.712560 0.373559 O\n0.760653 0.253331 0.367391 O\n0.697412 0.766789 0.242926 O\n0.761326 0.260878 0.261522 O\n0.284107 0.259127 0.005214 O\n0.777432 0.728931 0.126276 O\n0.779290 0.294300 0.128663 O\n0.788004 0.285520 0.016897 O\n",
"nsites": 56,
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"elements": [
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"V",
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],
"chemical_system": "Mn-O-V",
"density": 4.502681887298644,
"density_atomic": 0.08442956586932525,
"volume": 663.2747595394871,
"volume_molar": 7.1327392223249015,
"formula_full": "Mn16 V8 O32",
"formula_reduced": "Mn2VO4",
"formula_anonymous": "AB2C4",
"energy": -500.8087384,
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"updated_at": "2021-11-28T01:34:32.032000Z",
"spacegroup": 1
},
{
"id": "mp-1247710",
"created_at": "2022-09-04T14:42:55.179671Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O96\n1.0\n10.862513 -0.000324 -0.002742\n-0.000451 15.178869 -0.000828\n-0.002702 -0.000584 10.704980\nSr Ca Mn Cr O\n4 28 24 8 96\ndirect\n0.014734 0.124724 0.497704 Sr\n0.484180 0.375154 0.002435 Sr\n0.233316 0.375886 0.246873 Sr\n0.267537 0.124639 0.253364 Sr\n0.019734 0.124771 0.995353 Ca\n0.022928 0.625121 0.495385 Ca\n0.022795 0.625171 0.995602 Ca\n0.523855 0.124972 0.495074 Ca\n0.524558 0.124938 0.994853 Ca\n0.522887 0.625170 0.495353 Ca\n0.522719 0.625205 0.995794 Ca\n0.479158 0.375005 0.504924 Ca\n0.478187 0.874943 0.004594 Ca\n0.478429 0.874702 0.504487 Ca\n0.977505 0.375623 0.004266 Ca\n0.976532 0.375534 0.504570 Ca\n0.977109 0.874305 0.004504 Ca\n0.977198 0.874484 0.504001 Ca\n0.227825 0.376162 0.744751 Ca\n0.228104 0.873811 0.245827 Ca\n0.228209 0.873780 0.745580 Ca\n0.728055 0.374610 0.246324 Ca\n0.726893 0.374517 0.744731 Ca\n0.726796 0.875307 0.245419 Ca\n0.726454 0.875450 0.745007 Ca\n0.273201 0.124730 0.755529 Ca\n0.272872 0.625329 0.254286 Ca\n0.272910 0.625375 0.754631 Ca\n0.769213 0.124904 0.253467 Ca\n0.770572 0.125073 0.754700 Ca\n0.772676 0.625054 0.254359 Ca\n0.772915 0.624946 0.754688 Ca\n0.999041 0.500983 0.249940 Mn\n0.999763 0.500398 0.750036 Mn\n0.501034 0.999209 0.250398 Mn\n0.500249 0.999925 0.750494 Mn\n0.501907 0.501795 0.250895 Mn\n0.500134 0.500885 0.748173 Mn\n0.249322 0.501663 0.998277 Mn\n0.249962 0.501199 0.501513 Mn\n0.749698 0.999480 0.999756 Mn\n0.748106 0.998932 0.499881 Mn\n0.751692 0.500967 0.000451 Mn\n0.750035 0.500457 0.500398 Mn\n0.250070 0.749939 0.999462 Mn\n0.250374 0.749783 0.499771 Mn\n0.751020 0.249347 0.000273 Mn\n0.748157 0.250674 0.500216 Mn\n0.750169 0.750202 0.999805 Mn\n0.749910 0.749847 0.500140 Mn\n0.999865 0.749588 0.249901 Mn\n0.999934 0.749770 0.749999 Mn\n0.502516 0.248588 0.251026 Mn\n0.500042 0.249105 0.748604 Mn\n0.500392 0.750249 0.250334 Mn\n0.500225 0.750107 0.750200 Mn\n0.997399 0.997587 0.247721 Cr\n0.999278 0.998594 0.750513 Cr\n0.250659 0.998940 0.997225 Cr\n0.251715 0.998276 0.500726 Cr\n0.249670 0.249331 0.996089 Cr\n0.250795 0.250607 0.502290 Cr\n0.996068 0.251693 0.247776 Cr\n0.999134 0.251286 0.750120 Cr\n0.102012 0.266975 0.105359 O\n0.103457 0.270107 0.609362 O\n0.104289 0.771041 0.102977 O\n0.104193 0.771057 0.603128 O\n0.609793 0.266526 0.107645 O\n0.603776 0.269587 0.602005 O\n0.604166 0.770412 0.102960 O\n0.604081 0.770340 0.603100 O\n0.399280 0.232599 0.397211 O\n0.396654 0.228825 0.893198 O\n0.396088 0.729376 0.396936 O\n0.396155 0.729577 0.896823 O\n0.888962 0.233265 0.390971 O\n0.895306 0.230451 0.896730 O\n0.896144 0.729739 0.397237 O\n0.896267 0.729844 0.897105 O\n0.141664 0.235949 0.361788 O\n0.145867 0.230738 0.854577 O\n0.146239 0.729726 0.353052 O\n0.146165 0.729809 0.852835 O\n0.646245 0.229602 0.354119 O\n0.645757 0.230300 0.853427 O\n0.646190 0.729407 0.353093 O\n0.646040 0.729409 0.852960 O\n0.358566 0.264672 0.140667 O\n0.353506 0.269027 0.647744 O\n0.354210 0.770644 0.146646 O\n0.354279 0.770571 0.646869 O\n0.853118 0.269941 0.145189 O\n0.853129 0.269172 0.645727 O\n0.853997 0.770889 0.147023 O\n0.854110 0.770860 0.647190 O\n0.357125 0.486393 0.143272 O\n0.353928 0.480582 0.647081 O\n0.355205 0.978806 0.144808 O\n0.354311 0.978947 0.647205 O\n0.854409 0.479519 0.146755 O\n0.854120 0.479259 0.647149 O\n0.852902 0.979654 0.145519 O\n0.853415 0.980717 0.645840 O\n0.142306 0.013672 0.359604 O\n0.146290 0.018418 0.854833 O\n0.144451 0.521704 0.355012 O\n0.145833 0.520915 0.852132 O\n0.646050 0.019938 0.353184 O\n0.646491 0.020373 0.852621 O\n0.646178 0.521094 0.354276 O\n0.645155 0.519927 0.853809 O\n0.398754 0.017649 0.398328 O\n0.397880 0.019608 0.896342 O\n0.395466 0.520087 0.396666 O\n0.394455 0.522151 0.893859 O\n0.889547 0.016101 0.390946 O\n0.895308 0.019458 0.897064 O\n0.895495 0.520787 0.397373 O\n0.896103 0.520403 0.897013 O\n0.101935 0.481712 0.101397 O\n0.103583 0.479374 0.603772 O\n0.104219 0.980792 0.105506 O\n0.105163 0.979702 0.607858 O\n0.609637 0.484169 0.108137 O\n0.604362 0.480668 0.602122 O\n0.604158 0.978839 0.102571 O\n0.603392 0.979345 0.602863 O\n0.003939 0.375832 0.287697 O\n0.009917 0.375011 0.789437 O\n0.009740 0.874070 0.287606 O\n0.010192 0.875190 0.789318 O\n0.509073 0.375615 0.287266 O\n0.510202 0.375250 0.779561 O\n0.510526 0.874525 0.289813 O\n0.510163 0.874794 0.789821 O\n0.497056 0.123731 0.210946 O\n0.489793 0.124540 0.709537 O\n0.490430 0.626311 0.211542 O\n0.490145 0.625392 0.709855 O\n0.991131 0.124597 0.214694 O\n0.990315 0.124774 0.722066 O\n0.989411 0.625358 0.210450 O\n0.989811 0.625101 0.710454 O\n0.239151 0.124180 0.027862 O\n0.245130 0.125136 0.536036 O\n0.239096 0.625923 0.038916 O\n0.240133 0.625231 0.540085 O\n0.741484 0.124256 0.038887 O\n0.741763 0.124792 0.539258 O\n0.740790 0.625718 0.039015 O\n0.739930 0.625177 0.539813 O\n0.261114 0.375263 0.471303 O\n0.254426 0.374729 0.962029 O\n0.260973 0.874319 0.461627 O\n0.259975 0.875147 0.960532 O\n0.759323 0.375769 0.461329 O\n0.758848 0.375266 0.961060 O\n0.759654 0.874198 0.460795 O\n0.760621 0.874772 0.959999 O\n",
"nsites": 160,
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"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.462258777382273,
"density_atomic": 0.09064929476447547,
"volume": 1765.044068083609,
"volume_molar": 6.643339891001573,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O96",
"formula_reduced": "SrCa7Mn6Cr2O24",
"formula_anonymous": "AB2C6D7E24",
"energy": -1236.1773051599998,
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"is_stable": null,
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"updated_at": "2021-11-28T01:36:03.899000Z",
"spacegroup": 1
},
{
"id": "mp-531351",
"created_at": "2022-09-04T14:39:21.363212Z",
"structure_string": "Mn16 V8 O32\n1.0\n5.333400 -0.054689 3.192711\n1.784776 5.048108 3.091322\n0.437171 -0.188591 24.786143\nMn V O\n16 8 32\ndirect\n0.099302 0.146501 0.276924 Mn\n0.486848 0.509843 0.126233 Mn\n0.486848 0.998376 0.126233 Mn\n0.116365 0.136678 0.527570 Mn\n0.498081 0.499473 0.376775 Mn\n0.498081 0.995344 0.376775 Mn\n0.861981 0.875991 0.221509 Mn\n0.120279 0.128805 0.780528 Mn\n0.514050 0.492986 0.625321 Mn\n0.514050 0.991679 0.625321 Mn\n0.879834 0.870177 0.469953 Mn\n0.494282 0.495621 0.876768 Mn\n0.903016 0.874489 0.712001 Mn\n0.507564 0.500868 0.997675 Mn\n0.494282 0.003025 0.876768 Mn\n0.891097 0.873941 0.965255 Mn\n0.109777 0.124282 0.035415 V\n0.460940 0.506161 0.256685 V\n0.960514 0.508922 0.130410 V\n0.493016 0.498499 0.502496 V\n0.001306 0.501921 0.373713 V\n0.516275 0.494722 0.748570 V\n0.024308 0.496308 0.620769 V\n0.986030 0.529524 0.863731 V\n0.221095 0.246156 0.065744 O\n0.223289 0.295506 0.171424 O\n0.221095 0.769774 0.065744 O\n0.753614 0.249033 0.062080 O\n0.270663 0.725043 0.194813 O\n0.239371 0.273250 0.313496 O\n0.767487 0.723773 0.071242 O\n0.725673 0.292452 0.190355 O\n0.231400 0.283884 0.425208 O\n0.239371 0.733393 0.313496 O\n0.689674 0.287267 0.308948 O\n0.725673 0.720455 0.190355 O\n0.258017 0.265838 0.563275 O\n0.289660 0.715605 0.444783 O\n0.749219 0.284573 0.438265 O\n0.246070 0.273913 0.676525 O\n0.764682 0.720190 0.323734 O\n0.258017 0.723048 0.563275 O\n0.707562 0.280023 0.558098 O\n0.749219 0.713149 0.438265 O\n0.256083 0.279647 0.814147 O\n0.307509 0.708860 0.693692 O\n0.769771 0.279588 0.686025 O\n0.782893 0.713368 0.572593 O\n0.256083 0.707684 0.814147 O\n0.251124 0.229117 0.947660 O\n0.769771 0.706540 0.686025 O\n0.705747 0.278076 0.809526 O\n0.292626 0.733232 0.935227 O\n0.790078 0.284228 0.926281 O\n0.779261 0.728628 0.815871 O\n0.790078 0.720570 0.926281 O\n",
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"elements": [
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],
"chemical_system": "Mn-O-V",
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"formula_full": "Mn16 V8 O32",
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"updated_at": "2021-11-28T01:34:36.415000Z",
"spacegroup": 8
},
{
"id": "mp-1247679",
"created_at": "2022-09-04T14:43:21.693660Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O84\n1.0\n10.924900 -0.029268 -0.040388\n-0.039539 15.395705 0.031704\n-0.038973 0.023009 10.845590\nSr Ca Mn Al O\n4 28 24 8 84\ndirect\n0.002389 0.131167 0.492080 Sr\n0.498713 0.358693 0.010501 Sr\n0.229908 0.372124 0.261132 Sr\n0.255831 0.126299 0.248119 Sr\n0.011776 0.119705 0.998268 Ca\n0.010004 0.619104 0.510729 Ca\n0.019469 0.619143 0.997744 Ca\n0.525377 0.129961 0.511656 Ca\n0.522327 0.120884 0.974183 Ca\n0.529068 0.624078 0.495083 Ca\n0.539022 0.627841 0.006499 Ca\n0.493205 0.382169 0.512872 Ca\n0.500092 0.871608 0.979671 Ca\n0.490467 0.873870 0.496855 Ca\n0.975676 0.388688 0.005887 Ca\n0.990130 0.393554 0.499449 Ca\n0.976827 0.877075 0.001422 Ca\n0.979350 0.867446 0.523937 Ca\n0.237058 0.384256 0.740044 Ca\n0.242030 0.886473 0.249374 Ca\n0.233307 0.885833 0.756467 Ca\n0.734532 0.399038 0.257528 Ca\n0.724022 0.385697 0.747714 Ca\n0.739030 0.863739 0.243149 Ca\n0.728389 0.872615 0.750350 Ca\n0.284449 0.120585 0.745304 Ca\n0.264913 0.615241 0.267064 Ca\n0.239302 0.621057 0.730991 Ca\n0.714611 0.124953 0.241734 Ca\n0.736770 0.113736 0.750405 Ca\n0.779194 0.627185 0.256819 Ca\n0.781009 0.628089 0.762379 Ca\n0.006186 0.986632 0.251776 Mn\n0.996942 0.994644 0.761625 Mn\n0.997305 0.502668 0.251012 Mn\n0.004566 0.501908 0.755450 Mn\n0.498493 0.503219 0.245097 Mn\n0.501774 0.504571 0.741355 Mn\n0.253832 0.001676 0.000900 Mn\n0.249496 0.501399 0.500661 Mn\n0.748694 0.997447 -0.000676 Mn\n0.735945 0.996312 0.516144 Mn\n0.750404 0.502430 0.001348 Mn\n0.753738 0.501669 0.501029 Mn\n0.266002 0.736463 0.991101 Mn\n0.245544 0.758453 0.481016 Mn\n0.774270 0.241662 0.981215 Mn\n0.756873 0.250685 0.492458 Mn\n0.758691 0.749622 0.003901 Mn\n0.757496 0.748150 0.507182 Mn\n0.993530 0.261671 0.749170 Mn\n0.003939 0.748430 0.260451 Mn\n0.007861 0.751129 0.760071 Mn\n0.507212 0.250858 0.747891 Mn\n0.510007 0.746124 0.259880 Mn\n0.506606 0.744976 0.753274 Mn\n0.505890 0.979770 0.226101 Al\n0.485992 0.992242 0.743178 Al\n0.225542 0.000304 0.519487 Al\n0.235598 0.495711 0.020642 Al\n0.245085 0.252682 0.945498 Al\n0.278134 0.241970 0.499202 Al\n0.969580 0.262874 0.255261 Al\n0.507085 0.263177 0.281576 Al\n0.131145 0.779458 0.618152 O\n0.529227 0.216361 0.138588 O\n0.627111 0.275433 0.620218 O\n0.606133 0.767734 0.108504 O\n0.601518 0.768945 0.605965 O\n0.378088 0.233167 0.368346 O\n0.392037 0.227944 0.883189 O\n0.407414 0.734334 0.404508 O\n0.416290 0.727099 0.908335 O\n0.860782 0.210984 0.350627 O\n0.897890 0.190889 0.844229 O\n0.906004 0.731242 0.414743 O\n0.907720 0.730745 0.905937 O\n0.107571 0.225082 0.314472 O\n0.153599 0.237131 0.806668 O\n0.173460 0.747086 0.298172 O\n0.148885 0.727588 0.861355 O\n0.629046 0.232187 0.375858 O\n0.640576 0.233793 0.863957 O\n0.662961 0.731361 0.360534 O\n0.658743 0.737352 0.859624 O\n0.379435 0.262006 0.627842 O\n0.919176 0.247742 0.099390 O\n0.906614 0.262114 0.597162 O\n0.871280 0.772944 0.145136 O\n0.861110 0.774685 0.654475 O\n0.364343 0.478952 0.125553 O\n0.360086 0.479834 0.638538 O\n0.363051 0.004504 0.157192 O\n0.349753 0.997882 0.635276 O\n0.856201 0.486657 0.144151 O\n0.861131 0.481958 0.643059 O\n0.851811 0.996501 0.174754 O\n0.857087 0.989282 0.654495 O\n0.129792 0.019722 0.368716 O\n0.146326 0.025643 0.857999 O\n0.139628 0.506869 0.357500 O\n0.179703 0.512904 0.864673 O\n0.571707 0.036985 0.349904 O\n0.641178 0.000492 0.857686 O\n0.642774 0.523675 0.349920 O\n0.635256 0.525345 0.858415 O\n0.391985 0.011961 0.889130 O\n0.391372 0.509430 0.389487 O\n0.898958 0.009638 0.909917 O\n0.895275 0.524488 0.391195 O\n0.896495 0.517241 0.898219 O\n0.101202 0.479837 0.112918 O\n0.113603 0.491473 0.613943 O\n0.110524 0.992220 0.107356 O\n0.094278 0.987515 0.615008 O\n0.609411 0.484241 0.106198 O\n0.615417 0.482966 0.600577 O\n0.609863 0.981037 0.103263 O\n0.593308 0.977580 0.615322 O\n0.982689 0.377091 0.279676 O\n0.013596 0.380550 0.788070 O\n0.011277 0.871368 0.301368 O\n0.022249 0.869519 0.799185 O\n0.508979 0.377387 0.277454 O\n0.500915 0.379227 0.785231 O\n0.491155 0.870651 0.275940 O\n0.466409 0.868251 0.764717 O\n0.510841 0.124326 0.724351 O\n0.478701 0.626534 0.212301 O\n0.465650 0.627120 0.709391 O\n0.999823 0.626314 0.213201 O\n0.001988 0.626566 0.721839 O\n0.205073 0.170085 0.045348 O\n0.231865 0.131387 0.526330 O\n0.240158 0.622202 0.049669 O\n0.230550 0.636979 0.514008 O\n0.738743 0.121676 0.027704 O\n0.743996 0.118258 0.531161 O\n0.749992 0.628573 0.040192 O\n0.746822 0.626949 0.548285 O\n0.207521 0.345587 0.497560 O\n0.245841 0.363396 0.988814 O\n0.272680 0.889559 0.463400 O\n0.271192 0.857123 0.017453 O\n0.765979 0.378960 0.462093 O\n0.761006 0.367181 0.972953 O\n0.763695 0.881130 0.458800 O\n0.764424 0.874971 0.973086 O\n",
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"elements": [
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"Mn",
"Al",
"O"
],
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"density": 3.960741393244835,
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"volume_molar": 7.422475681209996,
"formula_full": "Sr4 Ca28 Mn24 Al8 O84",
"formula_reduced": "SrCa7Mn6Al2O21",
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"energy": -1129.45841763,
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"updated_at": "2021-11-28T01:36:14.251000Z",
"spacegroup": 1
},
{
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{
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{
"id": "mp-1212184",
"created_at": "2022-09-04T14:42:58.191168Z",
"structure_string": "Mn24 Zn12 Si4 As8 O80\n1.0\n0.000000 8.546223 -0.000000\n0.000000 0.000000 11.501489\n15.096000 -4.273112 0.000000\nMn Zn Si As O\n24 12 4 8 80\ndirect\n0.098126 0.000000 0.196252 Mn\n0.901874 0.000000 0.803748 Mn\n0.401874 0.500000 0.803748 Mn\n0.598126 0.500000 0.196252 Mn\n0.410040 0.133826 0.309470 Mn\n0.589960 0.866174 0.690530 Mn\n0.089960 0.633826 0.690530 Mn\n0.600571 0.366174 0.690530 Mn\n0.910040 0.366174 0.309470 Mn\n0.399429 0.633826 0.309470 Mn\n0.899429 0.866174 0.309470 Mn\n0.100571 0.133826 0.690530 Mn\n0.198411 0.000000 0.396823 Mn\n0.801589 0.000000 0.603177 Mn\n0.301589 0.500000 0.603177 Mn\n0.698411 0.500000 0.396823 Mn\n0.312730 0.124233 0.096187 Mn\n0.687270 0.875767 0.903813 Mn\n0.187270 0.624233 0.903813 Mn\n0.716542 0.375767 0.903813 Mn\n0.812730 0.375767 0.096187 Mn\n0.283458 0.624233 0.096187 Mn\n0.783458 0.875767 0.096187 Mn\n0.216542 0.124233 0.903813 Mn\n0.402674 0.379017 0.000000 Zn\n0.597326 0.620983 1.000000 Zn\n0.097326 0.879017 1.000000 Zn\n0.902674 0.120983 0.000000 Zn\n0.434177 0.115383 0.592034 Zn\n0.565823 0.884617 0.407966 Zn\n0.065823 0.615383 0.407966 Zn\n0.342142 0.384617 0.407966 Zn\n0.934177 0.384617 0.592034 Zn\n0.657858 0.615383 0.592034 Zn\n0.157858 0.884617 0.592034 Zn\n0.842142 0.115383 0.407966 Zn\n0.636694 0.250000 0.500000 Si\n0.363306 0.750000 0.500000 Si\n0.863306 0.750000 0.500000 Si\n0.136694 0.250000 0.500000 Si\n0.212742 0.364926 0.198047 As\n0.787258 0.635074 0.801953 As\n0.287258 0.864926 0.801953 As\n0.514695 0.135074 0.801953 As\n0.712742 0.135074 0.198047 As\n0.485305 0.864926 0.198047 As\n0.985305 0.635074 0.198047 As\n0.014695 0.364926 0.801953 As\n0.743982 0.128318 0.505476 O\n0.256018 0.871682 0.494524 O\n0.756018 0.628318 0.494524 O\n0.738507 0.371682 0.494524 O\n0.243982 0.371682 0.505476 O\n0.261493 0.628318 0.505476 O\n0.761493 0.871682 0.505476 O\n0.238507 0.128318 0.494524 O\n0.347396 0.247247 0.204689 O\n0.652604 0.752753 0.795311 O\n0.152604 0.747247 0.795311 O\n0.642707 0.252753 0.795311 O\n0.847396 0.252753 0.204689 O\n0.357293 0.747247 0.204689 O\n0.857293 0.752753 0.204689 O\n0.142707 0.247247 0.795311 O\n0.051586 0.364022 0.108068 O\n0.948414 0.635978 0.891932 O\n0.448414 0.864022 0.891932 O\n0.443517 0.135978 0.891932 O\n0.551586 0.135978 0.108068 O\n0.556483 0.864022 0.108068 O\n0.056483 0.635978 0.108068 O\n0.943517 0.364022 0.891932 O\n0.177524 0.106872 0.298976 O\n0.822476 0.893128 0.701024 O\n0.322476 0.606872 0.701024 O\n0.378548 0.393128 0.701024 O\n0.677524 0.393128 0.298976 O\n0.621452 0.606872 0.298976 O\n0.121452 0.893128 0.298976 O\n0.878548 0.106872 0.701024 O\n0.422411 0.014677 0.395715 O\n0.577589 0.985323 0.604285 O\n0.077589 0.514677 0.604285 O\n0.526697 0.485323 0.604285 O\n0.922411 0.485323 0.395715 O\n0.473303 0.514677 0.395715 O\n0.973303 0.985323 0.395715 O\n0.026697 0.014677 0.604285 O\n0.359910 0.130148 0.703320 O\n0.640090 0.869852 0.296680 O\n0.140090 0.630148 0.296680 O\n0.156590 0.369852 0.296680 O\n0.859910 0.369852 0.703320 O\n0.843410 0.630148 0.703320 O\n0.343410 0.869852 0.703320 O\n0.656590 0.130148 0.296680 O\n0.095920 0.113598 0.106544 O\n0.904080 0.886402 0.893456 O\n0.404080 0.613598 0.893456 O\n0.489376 0.386402 0.893456 O\n0.595920 0.386402 0.106544 O\n0.510624 0.613598 0.106544 O\n0.010624 0.886402 0.106544 O\n0.989376 0.113598 0.893456 O\n0.273926 0.236705 1.000000 O\n0.726074 0.763295 0.000000 O\n0.226074 0.736705 0.000000 O\n0.773926 0.263295 1.000000 O\n0.257811 0.012402 0.000000 O\n0.742189 0.987598 1.000000 O\n0.242189 0.512402 1.000000 O\n0.757811 0.487598 0.000000 O\n0.486357 0.251730 0.409919 O\n0.513643 0.748270 0.590081 O\n0.013643 0.751730 0.590081 O\n0.576438 0.248270 0.590081 O\n0.986357 0.248270 0.409919 O\n0.423562 0.751730 0.409919 O\n0.923562 0.748270 0.409919 O\n0.076438 0.251730 0.590081 O\n0.636732 0.010826 0.804470 O\n0.363268 0.989174 0.195530 O\n0.863268 0.510826 0.195530 O\n0.332262 0.489174 0.195530 O\n0.136732 0.489174 0.804470 O\n0.667738 0.510826 0.804470 O\n0.167738 0.989174 0.804470 O\n0.832262 0.010826 0.195530 O\n",
"nsites": 128,
"nelements": 5,
"elements": [
"Mn",
"Zn",
"Si",
"As",
"O"
],
"chemical_system": "As-Mn-O-Si-Zn",
"density": 4.582707591655222,
"density_atomic": 0.08626205365135918,
"volume": 1483.8505992140053,
"volume_molar": 6.981216543185224,
"formula_full": "Mn24 Zn12 Si4 As8 O80",
"formula_reduced": "Mn6Zn3Si(AsO10)2",
"formula_anonymous": "AB2C3D6E20",
"energy": -933.91596464,
"energy_per_atom": -7.29621847375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -838.92396464,
"band_gap": 0.0059999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.9999989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.183000Z",
"spacegroup": 64
}
]
}